1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione

C27H35N3O4 — CID 77250104

IUPAC1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
SMILESCCCCN1C(=O)C(CO)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H35N3O4/c1-2-3-15-30-25(26(32)28-24(19-31)27(30)33)21-13-16-29(17-14-21)18-20-9-11-23(12-10-20)34-22-7-5-4-6-8-22/h4-12,21,24-25,31H,2-3,13-19H2,1H3,(H,28,32)
InChIKeyHLLNWKZKHJEVBZ-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.18
Rot. Bonds9

About 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione

1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione (PubChem CID 77250104) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
PubChem CID77250104
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
SMILESCCCCN1C(=O)C(CO)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H35N3O4/c1-2-3-15-30-25(26(32)28-24(19-31)27(30)33)21-13-16-29(17-14-21)18-20-9-11-23(12-10-20)34-22-7-5-4-6-8-22/h4-12,21,24-25,31H,2-3,13-19H2,1H3,(H,28,32)
InChIKeyHLLNWKZKHJEVBZ-UHFFFAOYSA-N
XLogP3.18
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione with MolForge

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Related Compounds

(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 142676947
1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 77250121
(3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
CID 67038452
(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064341
N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67038084
(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 69415675
(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
1-butyl-6-cyclopropyl-3-phenylpiperazine-2,5-dione
CID 64885551
4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
CID 23577529
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 21064172
4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 69495271

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The IUPAC name of 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione (CID 77250104) is 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione.
What is the SMILES notation for 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The canonical SMILES for 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione is CCCCN1C(=O)C(CO)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The InChIKey is HLLNWKZKHJEVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-2-3-15-30-25(26(32)28-24(19-31)27(30)33)21-13-16-29(17-14-21)18-20-9-11-23(12-10-20)34-22-7-5-4-6-8-22/h4-12,21,24-25,31H,2-3,13-19H2,1H3,(H,28,32).
What are the key properties of 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione has a molecular weight of 465.59 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione is sourced from PubChem (CID 77250104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).